2-(2-bromo-3,6-difluorophenyl)acetonitrile

• ChemBase ID: 298122
• Molecular Formular: C8H4BrF2N
• Molecular Mass: 232.0248664
• Monoisotopic Mass: 230.94951757
• SMILES: c1cc(c(c(c1F)CC#N)Br)F
• Canonical SMILES: N#CCc1c(F)ccc(c1Br)F
• InChI: InChI=1S/C8H4BrF2N/c9-8-5(3-4-12)6(10)1-2-7(8)11/h1-2H,3H2
• InChIKey: VMVUSXZOFRZMBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-3,6-difluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2-bromo-3,6-difluorophenyl)acetonitrile
• Synonyms: 2-Bromo-3,6-difluorophenylacetonitrile; 2-溴-3,6-二氟苯乙腈

Database IDs

• CAS Number: 1256482-82-2
• MDL Number: MFCD17015039
• PubChem SID: 180683653
• PubChem CID: 73995350

CALCULATED PROPERTIES

• Acid pKa: 10.732681
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7230968
• LogD (pH = 7.4): 2.7228978
• Log P: 2.7230995
• Molar Refractivity: 44.4005 cm^3
• Polarizability: 16.381895 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%